2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate

C28H34F4N4O2S — CID 24896281

IUPAC2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate
SMILESCCCCCCCCc1ccc(N(C(=O)OCCN(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C28H34F4N4O2S/c1-4-5-6-7-8-9-11-20-13-14-22(18-23(20)28(30,31)32)36(27(37)38-17-16-35(2)3)26-34-24(25(29)39-26)21-12-10-15-33-19-21/h10,12-15,18-19H,4-9,11,16-17H2,1-3H3
InChIKeyIZWMTPHMVPQIHO-UHFFFAOYSA-N
MW566.67 g/mol
LogP8.10
Rot. Bonds13

About 2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate

2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 24896281) has the molecular formula C28H34F4N4O2S and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate
PubChem CID24896281
Molecular FormulaC28H34F4N4O2S
Molecular Weight566.67 g/mol
Exact Mass566.23
IUPAC Name2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate
SMILESCCCCCCCCc1ccc(N(C(=O)OCCN(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C28H34F4N4O2S/c1-4-5-6-7-8-9-11-20-13-14-22(18-23(20)28(30,31)32)36(27(37)38-17-16-35(2)3)26-34-24(25(29)39-26)21-12-10-15-33-19-21/h10,12-15,18-19H,4-9,11,16-17H2,1-3H3
InChIKeyIZWMTPHMVPQIHO-UHFFFAOYSA-N
XLogP8.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate (CID 24896281) is 2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate is CCCCCCCCc1ccc(N(C(=O)OCCN(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is IZWMTPHMVPQIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N4O2S/c1-4-5-6-7-8-9-11-20-13-14-22(18-23(20)28(30,31)32)36(27(37)38-17-16-35(2)3)26-34-24(25(29)39-26)21-12-10-15-33-19-21/h10,12-15,18-19H,4-9,11,16-17H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate?
2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 566.67 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 24896281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).